Empirical Method for Estimating Diamagnetic Anisotropy Effects in NMR Spectroscopy, Based upon the Use of C13–H Coupling Constants

Abstract

An empirical method is described for the estimation of diamagnetic anisotropy effects in nuclear magnetic resonance spectroscopy, based upon correlations between proton chemical shifts and C13–H coupling constants. This method has been applied to obtain anisotropy effects for benzene, thiophene, acetylene, allene, and chlorine. The results are supported by internal consistency and comparisons with other available estimates.